CID 3010385

7h-pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-n,n-dimethyl-7-beta-d-ribofuranosyl-

Structural Information

Molecular Formula
C13H17BrN4O4
SMILES
CN(C)C1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI
InChI=1S/C13H17BrN4O4/c1-17(2)11-8-6(14)3-18(12(8)16-5-15-11)13-10(21)9(20)7(4-19)22-13/h3,5,7,9-10,13,19-21H,4H2,1-2H3/t7-,9-,10-,13-/m1/s1
InChIKey
GXTRHWZNFVHJEP-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5R)-2-[5-bromo-4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.04333 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05061 176.1
[M+Na]+ 395.03255 188.2
[M-H]- 371.03605 182.2
[M+NH4]+ 390.07715 190.6
[M+K]+ 411.00649 178.3
[M+H-H2O]+ 355.04059 174.8
[M+HCOO]- 417.04153 191.4
[M+CH3COO]- 431.05718 210.8
[M+Na-2H]- 393.01800 177.3
[M]+ 372.04278 197.3
[M]- 372.04388 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.